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CAS 287194-41-6 (+)-DHMEQ molecular structure lightbox
CAS RN: 287194-41-6

(+)-DHMEQ

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Batchno.20250905 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS287194-41-6
  • Purity/Analytical Methods: >99.0%
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287194-41-6 / 2-hydroxy-N-[(1R,2R,6R)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide

Standard CAS: 287194-41-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
287194-41-6
Multi CAS
No
Molecular Formula
C13H11NO5
Molecular Weight
261.230000
Exact Mass
261.063722
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC(=O)[C@H]3[C@@H]([C@@H]2O)O3)O
InChI
InChI=1S/C13H11NO5/c15-8-4-2-1-3-6(8)13(18)14-7-5-9(16)11-12(19-11)10(7)17/h1-5,10-12,15,17H,(H,14,18)/t10-,11+,12-/m1/s1
InChIKey
IUOMATKBBPCLFR-GRYCIOLGSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
63.33
TPSA
99.16

LogP / Solubility

WLOGP
-0.28
MLOGP
-0.24
Consensus LogP
-0.17
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.36
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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